tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate

C13H17F2NO4S — CID 80999965

IUPACtert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@H](NS(=O)(=O)C(F)F)c1ccccc1
InChIInChI=1S/C13H17F2NO4S/c1-13(2,3)20-11(17)10(9-7-5-4-6-8-9)16-21(18,19)12(14)15/h4-8,10,12,16H,1-3H3/t10-/m1/s1
InChIKeyNXVSJOXWCIQMKE-SNVBAGLBSA-N
MW321.35 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate

tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate (PubChem CID 80999965) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate
PubChem CID80999965
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Nametert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@H](NS(=O)(=O)C(F)F)c1ccccc1
InChIInChI=1S/C13H17F2NO4S/c1-13(2,3)20-11(17)10(9-7-5-4-6-8-9)16-21(18,19)12(14)15/h4-8,10,12,16H,1-3H3/t10-/m1/s1
InChIKeyNXVSJOXWCIQMKE-SNVBAGLBSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate
CID 115539478
methyl 2-(1-fluoroethylsulfonylamino)-2-phenylacetate
CID 167842895
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
tert-butyl (2S)-2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-2-phenylacetate
CID 71914932
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate?
The IUPAC name of tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate (CID 80999965) is tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate.
What is the SMILES notation for tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate?
The canonical SMILES for tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate is CC(C)(C)OC(=O)[C@H](NS(=O)(=O)C(F)F)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate?
The InChIKey is NXVSJOXWCIQMKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-13(2,3)20-11(17)10(9-7-5-4-6-8-9)16-21(18,19)12(14)15/h4-8,10,12,16H,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate?
tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate has a molecular weight of 321.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate is sourced from PubChem (CID 80999965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).